- 期刊
分子間氫鍵心一心排斥參數及分子軌域計算研究
The Study for Core-Core Repulsion Parameters and Molecular Orbital Calculation of Hydrogen Bonds
摘要
利用心一心排斥參數之調整與建立，期能獲得一組統一通用之氫鍵心－心排斥參數，以利對分子間氫鍵之分子軌域計算。本研究乃採用s-p分開型INDO分子軌域法並配合Klopman及Dewar在MINDO法中常用的心－心排斥能量公式，同時假設心－心排斥參數為α = α_((0)) + α_((1))∆R之關係。以同分子所構成之雙分子氫鍵在平衡位置時，總氫鍵分子能量最低的觀念，而調整出一系列氫鍵心－心排斥參數。最後將此參數運用於異分子所構成之氫鍵分子進行計算，獲得良好的成果，證實本研究的成功。
並列摘要
Using the calibrated core - core repulsion parameters is to study the hydrogen bonds by molecular orbital calculation. We apply the s-p separation model INDO MO and the core - core repulsion formula of MINDO meth ods introduced by Klopman and Dewar to this problem. Core - core repulsion parameter is assumed to be α= α_((0)) +α_((1)) ∆R. Different types of hydrogen bonded α_((0)) and α_((1)) are calibrated by the hydrogen bond between the two molecules of same kind . After this calibration procedure, we check them between various molecules. Most of the results prove that this work is quite successful.
延伸閱讀
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